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CAS Number: 62181-90-2
SMILES : O=C(C)OC1CC2(CC2C1C)C(C)C
CHEM :
MOL FOR: C12 H20 O2
MOL WT : 196.29
------------------------------ EPI SUMMARY (v4.11) --------------------------
Physical Property Inputs:
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Vapor Pressure (mm Hg) : ------
Water Solubility (mg/L): ------
Henry LC (atm-m3/mole) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.68 estimate) = 4.16
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 222.76 (Adapted Stein & Brown method)
Melting Pt (deg C): 23.44 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.114 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 15.2 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 12.72
log Kow used: 4.16 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 30.177 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.37E-004 atm-m3/mole (4.42E+001 Pa-m3/mole)
Group Method: 1.14E-004 atm-m3/mole (1.16E+001 Pa-m3/mole)
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 2.315E-003 atm-m3/mole (2.345E+002 Pa-m3/mole)
VP: 0.114 mm Hg (source: MPBPVP)
WS: 12.7 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.16 (KowWin est)
Log Kaw used: -1.748 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.908
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6443
Biowin2 (Non-Linear Model) : 0.9294
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6935 (weeks-months)
Biowin4 (Primary Survey Model) : 3.6401 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5673
Biowin6 (MITI Non-Linear Model): 0.4419
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.0679
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 14.1 Pa (0.106 mm Hg)
Log Koa (Koawin est ): 5.908
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.12E-007
Octanol/air (Koa) model: 1.99E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 7.67E-006
Mackay model : 1.7E-005
Octanol/air (Koa) model: 1.59E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 8.7929 E-12 cm3/molecule-sec
Half-Life = 1.216 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 14.597 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
1.23E-005 (Junge-Pankow, Mackay avg)
1.59E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 474.4 L/kg (MCI method)
Log Koc: 2.676 (MCI method)
Koc : 1447 L/kg (Kow method)
Log Koc: 3.161 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 9.548E-002 L/mol-sec
Kb Half-Life at pH 8: 84.020 days
Kb Half-Life at pH 7: 2.300 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 2.414 (BCF = 259.3 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.1527 days (HL = 0.7035 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.396 (BCF = 249.1)
Log BAF Arnot-Gobas method (upper trophic) = 2.397 (BAF = 249.2)
log Kow used: 4.16 (estimated)
Volatilization from Water:
Henry LC: 0.000114 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 8.625 hours
Half-Life from Model Lake : 211.6 hours (8.815 days)
Removal In Wastewater Treatment:
Total removal: 40.50 percent
Total biodegradation: 0.37 percent
Total sludge adsorption: 36.77 percent
Total to Air: 3.37 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.55 29.2 1000
Water 15.4 900 1000
Soil 82.7 1.8e+003 1000
Sediment 0.403 8.1e+003 0
Persistence Time: 897 hr